USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 102 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 CYS SG : rot 180:sc= -1.93 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -19.8! C(o=-35!,f=-28!) USER MOD Set 1.3: A 19 CYS SG : rot -80:sc= -8.49! USER MOD Set 1.4: A 22 CYS SG : rot -83:sc= -4.9! USER MOD Single : A 13 SER OG : rot 170:sc= 0.00793 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -154:sc= -1.28 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 122 N ILE A 9 -7.754 -1.719 0.064 1.00 22.13 N ATOM 123 CA ILE A 9 -7.581 -0.312 -0.256 1.00 73.43 C ATOM 124 C ILE A 9 -6.834 0.378 0.887 1.00 43.33 C ATOM 125 O ILE A 9 -7.336 0.450 2.008 1.00 62.32 O ATOM 126 CB ILE A 9 -8.929 0.332 -0.587 1.00 21.41 C ATOM 127 CG1 ILE A 9 -9.761 -0.574 -1.496 1.00 21.32 C ATOM 128 CG2 ILE A 9 -8.738 1.726 -1.187 1.00 73.14 C ATOM 129 CD1 ILE A 9 -9.188 -0.604 -2.915 1.00 1.32 C ATOM 0 HA ILE A 9 -6.971 -0.197 -1.152 1.00 73.43 H new ATOM 0 HB ILE A 9 -9.486 0.455 0.342 1.00 21.41 H new ATOM 0 HG12 ILE A 9 -9.782 -1.584 -1.087 1.00 21.32 H new ATOM 0 HG13 ILE A 9 -10.791 -0.220 -1.524 1.00 21.32 H new ATOM 0 HG21 ILE A 9 -9.711 2.161 -1.413 1.00 73.14 H new ATOM 0 HG22 ILE A 9 -8.214 2.361 -0.473 1.00 73.14 H new ATOM 0 HG23 ILE A 9 -8.153 1.651 -2.103 1.00 73.14 H new ATOM 0 HD11 ILE A 9 -9.799 -1.255 -3.540 1.00 1.32 H new ATOM 0 HD12 ILE A 9 -9.191 0.404 -3.330 1.00 1.32 H new ATOM 0 HD13 ILE A 9 -8.166 -0.982 -2.887 1.00 1.32 H new ATOM 141 N CYS A 10 -5.646 0.867 0.564 1.00 52.43 N ATOM 142 CA CYS A 10 -4.824 1.550 1.550 1.00 23.52 C ATOM 143 C CYS A 10 -4.787 3.038 1.197 1.00 4.04 C ATOM 144 O CYS A 10 -5.295 3.445 0.153 1.00 44.02 O ATOM 145 CB CYS A 10 -3.420 0.947 1.630 1.00 41.12 C ATOM 146 SG CYS A 10 -2.878 0.856 3.375 1.00 63.12 S ATOM 0 H CYS A 10 -5.232 0.804 -0.366 1.00 52.43 H new ATOM 0 HA CYS A 10 -5.260 1.424 2.541 1.00 23.52 H new ATOM 0 HB2 CYS A 10 -3.417 -0.049 1.187 1.00 41.12 H new ATOM 0 HB3 CYS A 10 -2.721 1.554 1.054 1.00 41.12 H new ATOM 0 HG CYS A 10 -1.686 0.341 3.433 1.00 63.12 H new ATOM 151 N ALA A 11 -4.182 3.810 2.088 1.00 2.14 N ATOM 152 CA ALA A 11 -4.072 5.244 1.885 1.00 33.53 C ATOM 153 C ALA A 11 -2.776 5.550 1.134 1.00 42.35 C ATOM 154 O ALA A 11 -2.283 6.677 1.174 1.00 43.05 O ATOM 155 CB ALA A 11 -4.147 5.959 3.235 1.00 3.44 C ATOM 0 H ALA A 11 -3.763 3.469 2.953 1.00 2.14 H new ATOM 0 HA ALA A 11 -4.899 5.610 1.277 1.00 33.53 H new ATOM 0 HB1 ALA A 11 -4.064 7.035 3.082 1.00 3.44 H new ATOM 0 HB2 ALA A 11 -5.100 5.733 3.714 1.00 3.44 H new ATOM 0 HB3 ALA A 11 -3.331 5.619 3.872 1.00 3.44 H new ATOM 161 N HIS A 12 -2.260 4.528 0.467 1.00 12.23 N ATOM 162 CA HIS A 12 -1.030 4.675 -0.292 1.00 64.32 C ATOM 163 C HIS A 12 -1.150 3.918 -1.616 1.00 20.22 C ATOM 164 O HIS A 12 -0.754 4.426 -2.665 1.00 3.42 O ATOM 165 CB HIS A 12 0.177 4.229 0.537 1.00 3.01 C ATOM 166 CG HIS A 12 -0.133 3.998 1.997 1.00 55.12 C ATOM 167 ND1 HIS A 12 0.698 4.428 3.018 1.00 74.31 N ATOM 168 CD2 HIS A 12 -1.192 3.381 2.597 1.00 52.45 C ATOM 169 CE1 HIS A 12 0.155 4.078 4.174 1.00 52.50 C ATOM 170 NE2 HIS A 12 -1.016 3.429 3.912 1.00 51.14 N ATOM 0 H HIS A 12 -2.671 3.595 0.437 1.00 12.23 H new ATOM 0 HA HIS A 12 -0.868 5.727 -0.527 1.00 64.32 H new ATOM 0 HB2 HIS A 12 0.578 3.309 0.111 1.00 3.01 H new ATOM 0 HB3 HIS A 12 0.959 4.984 0.457 1.00 3.01 H new ATOM 0 HD2 HIS A 12 -2.031 2.930 2.088 1.00 52.45 H new ATOM 0 HE1 HIS A 12 0.567 4.272 5.153 1.00 52.50 H new ATOM 0 HE2 HIS A 12 -1.651 3.044 4.611 1.00 51.14 H new ATOM 179 N SER A 13 -1.699 2.715 -1.526 1.00 22.04 N ATOM 180 CA SER A 13 -1.876 1.883 -2.703 1.00 35.34 C ATOM 181 C SER A 13 -3.271 1.255 -2.695 1.00 2.15 C ATOM 182 O SER A 13 -4.239 1.875 -3.132 1.00 52.11 O ATOM 183 CB SER A 13 -0.804 0.794 -2.776 1.00 13.35 C ATOM 184 OG SER A 13 0.468 1.321 -3.144 1.00 13.42 O ATOM 0 H SER A 13 -2.027 2.297 -0.655 1.00 22.04 H new ATOM 0 HA SER A 13 -1.773 2.514 -3.586 1.00 35.34 H new ATOM 0 HB2 SER A 13 -0.725 0.298 -1.809 1.00 13.35 H new ATOM 0 HB3 SER A 13 -1.106 0.036 -3.499 1.00 13.35 H new ATOM 0 HG SER A 13 1.155 0.632 -3.024 1.00 13.42 H new ATOM 190 N MET A 14 -3.331 0.030 -2.190 1.00 35.42 N ATOM 191 CA MET A 14 -4.591 -0.689 -2.119 1.00 21.02 C ATOM 192 C MET A 14 -4.632 -1.603 -0.893 1.00 4.54 C ATOM 193 O MET A 14 -5.223 -1.253 0.128 1.00 70.12 O ATOM 194 CB MET A 14 -4.774 -1.526 -3.387 1.00 13.53 C ATOM 195 CG MET A 14 -3.427 -1.827 -4.044 1.00 2.31 C ATOM 196 SD MET A 14 -3.027 -0.555 -5.230 1.00 13.15 S ATOM 197 CE MET A 14 -3.957 -1.139 -6.637 1.00 22.35 C ATOM 0 H MET A 14 -2.527 -0.482 -1.827 1.00 35.42 H new ATOM 0 HA MET A 14 -5.398 0.038 -2.034 1.00 21.02 H new ATOM 0 HB2 MET A 14 -5.279 -2.460 -3.141 1.00 13.53 H new ATOM 0 HB3 MET A 14 -5.414 -0.993 -4.090 1.00 13.53 H new ATOM 0 HG2 MET A 14 -2.648 -1.885 -3.284 1.00 2.31 H new ATOM 0 HG3 MET A 14 -3.463 -2.798 -4.538 1.00 2.31 H new ATOM 0 HE1 MET A 14 -3.818 -0.455 -7.474 1.00 22.35 H new ATOM 0 HE2 MET A 14 -3.607 -2.132 -6.918 1.00 22.35 H new ATOM 0 HE3 MET A 14 -5.015 -1.187 -6.379 1.00 22.35 H new ATOM 207 N THR A 15 -3.995 -2.757 -1.034 1.00 10.53 N ATOM 208 CA THR A 15 -3.951 -3.724 0.050 1.00 22.50 C ATOM 209 C THR A 15 -2.548 -3.781 0.657 1.00 3.25 C ATOM 210 O THR A 15 -1.638 -3.099 0.190 1.00 42.13 O ATOM 211 CB THR A 15 -4.432 -5.069 -0.497 1.00 63.45 C ATOM 212 OG1 THR A 15 -3.264 -5.644 -1.079 1.00 5.40 O ATOM 213 CG2 THR A 15 -5.396 -4.913 -1.675 1.00 43.52 C ATOM 0 H THR A 15 -3.506 -3.044 -1.882 1.00 10.53 H new ATOM 0 HA THR A 15 -4.612 -3.434 0.866 1.00 22.50 H new ATOM 0 HB THR A 15 -4.921 -5.630 0.299 1.00 63.45 H new ATOM 0 HG1 THR A 15 -3.525 -6.270 -1.786 1.00 5.40 H new ATOM 0 HG21 THR A 15 -5.706 -5.898 -2.024 1.00 43.52 H new ATOM 0 HG22 THR A 15 -6.272 -4.349 -1.356 1.00 43.52 H new ATOM 0 HG23 THR A 15 -4.897 -4.381 -2.485 1.00 43.52 H new ATOM 221 N PHE A 16 -2.417 -4.600 1.690 1.00 22.33 N ATOM 222 CA PHE A 16 -1.141 -4.755 2.366 1.00 0.03 C ATOM 223 C PHE A 16 -0.114 -5.428 1.452 1.00 34.05 C ATOM 224 O PHE A 16 1.088 -5.218 1.603 1.00 51.31 O ATOM 225 CB PHE A 16 -1.385 -5.649 3.584 1.00 64.23 C ATOM 226 CG PHE A 16 -1.808 -4.886 4.840 1.00 4.33 C ATOM 227 CD1 PHE A 16 -0.864 -4.378 5.678 1.00 61.02 C ATOM 228 CD2 PHE A 16 -3.128 -4.718 5.121 1.00 11.32 C ATOM 229 CE1 PHE A 16 -1.257 -3.671 6.844 1.00 11.25 C ATOM 230 CE2 PHE A 16 -3.521 -4.010 6.288 1.00 53.51 C ATOM 231 CZ PHE A 16 -2.577 -3.501 7.124 1.00 4.15 C ATOM 0 H PHE A 16 -3.175 -5.164 2.075 1.00 22.33 H new ATOM 0 HA PHE A 16 -0.750 -3.778 2.650 1.00 0.03 H new ATOM 0 HB2 PHE A 16 -2.156 -6.379 3.338 1.00 64.23 H new ATOM 0 HB3 PHE A 16 -0.474 -6.208 3.800 1.00 64.23 H new ATOM 0 HD1 PHE A 16 0.184 -4.513 5.456 1.00 61.02 H new ATOM 0 HD2 PHE A 16 -3.877 -5.123 4.457 1.00 11.32 H new ATOM 0 HE1 PHE A 16 -0.508 -3.268 7.509 1.00 11.25 H new ATOM 0 HE2 PHE A 16 -4.569 -3.876 6.511 1.00 53.51 H new ATOM 0 HZ PHE A 16 -2.876 -2.962 8.011 1.00 4.15 H new ATOM 241 N GLU A 17 -0.627 -6.222 0.524 1.00 63.14 N ATOM 242 CA GLU A 17 0.231 -6.927 -0.415 1.00 10.42 C ATOM 243 C GLU A 17 0.706 -5.977 -1.516 1.00 33.05 C ATOM 244 O GLU A 17 1.783 -6.163 -2.078 1.00 54.12 O ATOM 245 CB GLU A 17 -0.488 -8.139 -1.009 1.00 63.53 C ATOM 246 CG GLU A 17 -1.806 -8.409 -0.280 1.00 54.42 C ATOM 247 CD GLU A 17 -1.581 -8.539 1.228 1.00 44.33 C ATOM 248 OE1 GLU A 17 -2.537 -8.425 2.010 1.00 65.23 O ATOM 249 OE2 GLU A 17 -0.360 -8.767 1.580 1.00 33.30 O ATOM 0 H GLU A 17 -1.625 -6.393 0.402 1.00 63.14 H new ATOM 0 HA GLU A 17 1.105 -7.292 0.124 1.00 10.42 H new ATOM 0 HB2 GLU A 17 -0.683 -7.967 -2.068 1.00 63.53 H new ATOM 0 HB3 GLU A 17 0.155 -9.016 -0.941 1.00 63.53 H new ATOM 0 HG2 GLU A 17 -2.508 -7.599 -0.478 1.00 54.42 H new ATOM 0 HG3 GLU A 17 -2.258 -9.324 -0.664 1.00 54.42 H new ATOM 257 N GLU A 18 -0.122 -4.979 -1.790 1.00 12.22 N ATOM 258 CA GLU A 18 0.201 -3.999 -2.813 1.00 75.31 C ATOM 259 C GLU A 18 0.541 -2.653 -2.171 1.00 74.10 C ATOM 260 O GLU A 18 0.895 -1.702 -2.866 1.00 55.30 O ATOM 261 CB GLU A 18 -0.947 -3.855 -3.814 1.00 73.51 C ATOM 262 CG GLU A 18 -0.997 -5.050 -4.767 1.00 65.42 C ATOM 263 CD GLU A 18 -1.816 -4.722 -6.018 1.00 13.25 C ATOM 264 OE1 GLU A 18 -3.051 -4.642 -5.946 1.00 32.21 O ATOM 265 OE2 GLU A 18 -1.124 -4.547 -7.092 1.00 51.21 O ATOM 0 H GLU A 18 -1.015 -4.828 -1.321 1.00 12.22 H new ATOM 0 HA GLU A 18 1.076 -4.349 -3.361 1.00 75.31 H new ATOM 0 HB2 GLU A 18 -1.893 -3.773 -3.279 1.00 73.51 H new ATOM 0 HB3 GLU A 18 -0.823 -2.935 -4.385 1.00 73.51 H new ATOM 0 HG2 GLU A 18 0.016 -5.332 -5.055 1.00 65.42 H new ATOM 0 HG3 GLU A 18 -1.434 -5.908 -4.257 1.00 65.42 H new ATOM 273 N CYS A 19 0.421 -2.615 -0.852 1.00 14.34 N ATOM 274 CA CYS A 19 0.711 -1.401 -0.108 1.00 33.21 C ATOM 275 C CYS A 19 1.759 -1.728 0.955 1.00 3.44 C ATOM 276 O CYS A 19 1.801 -1.092 2.008 1.00 70.02 O ATOM 277 CB CYS A 19 -0.555 -0.796 0.504 1.00 24.41 C ATOM 278 SG CYS A 19 -0.316 0.995 0.792 1.00 13.13 S ATOM 0 H CYS A 19 0.127 -3.406 -0.279 1.00 14.34 H new ATOM 0 HA CYS A 19 1.106 -0.643 -0.784 1.00 33.21 H new ATOM 0 HB2 CYS A 19 -1.403 -0.956 -0.162 1.00 24.41 H new ATOM 0 HB3 CYS A 19 -0.789 -1.296 1.444 1.00 24.41 H new ATOM 0 HG CYS A 19 0.361 1.172 1.887 1.00 13.13 H new ATOM 284 N PRO A 20 2.602 -2.747 0.638 1.00 0.21 N ATOM 285 CA PRO A 20 3.648 -3.167 1.555 1.00 41.02 C ATOM 286 C PRO A 20 4.805 -2.165 1.563 1.00 24.52 C ATOM 287 O PRO A 20 5.519 -2.044 2.557 1.00 20.32 O ATOM 288 CB PRO A 20 4.061 -4.548 1.074 1.00 23.13 C ATOM 289 CG PRO A 20 3.566 -4.657 -0.358 1.00 33.33 C ATOM 290 CD PRO A 20 2.582 -3.523 -0.599 1.00 44.43 C ATOM 0 HA PRO A 20 3.310 -3.205 2.590 1.00 41.02 H new ATOM 0 HB2 PRO A 20 5.143 -4.671 1.123 1.00 23.13 H new ATOM 0 HB3 PRO A 20 3.623 -5.326 1.699 1.00 23.13 H new ATOM 0 HG2 PRO A 20 4.401 -4.593 -1.056 1.00 33.33 H new ATOM 0 HG3 PRO A 20 3.085 -5.621 -0.523 1.00 33.33 H new ATOM 0 HD2 PRO A 20 2.880 -2.915 -1.453 1.00 44.43 H new ATOM 0 HD3 PRO A 20 1.583 -3.904 -0.812 1.00 44.43 H new ATOM 298 N LYS A 21 4.955 -1.475 0.442 1.00 41.31 N ATOM 299 CA LYS A 21 6.013 -0.488 0.307 1.00 23.34 C ATOM 300 C LYS A 21 5.671 0.739 1.153 1.00 53.12 C ATOM 301 O LYS A 21 6.548 1.327 1.785 1.00 24.10 O ATOM 302 CB LYS A 21 6.262 -0.169 -1.168 1.00 51.01 C ATOM 303 CG LYS A 21 7.695 -0.526 -1.573 1.00 13.35 C ATOM 304 CD LYS A 21 8.622 0.683 -1.433 1.00 0.55 C ATOM 305 CE LYS A 21 9.839 0.549 -2.350 1.00 14.45 C ATOM 306 NZ LYS A 21 10.958 1.380 -1.849 1.00 73.13 N ATOM 0 H LYS A 21 4.362 -1.580 -0.381 1.00 41.31 H new ATOM 0 HA LYS A 21 6.955 -0.884 0.687 1.00 23.34 H new ATOM 0 HB2 LYS A 21 5.557 -0.723 -1.788 1.00 51.01 H new ATOM 0 HB3 LYS A 21 6.082 0.891 -1.350 1.00 51.01 H new ATOM 0 HG2 LYS A 21 8.060 -1.343 -0.950 1.00 13.35 H new ATOM 0 HG3 LYS A 21 7.708 -0.881 -2.603 1.00 13.35 H new ATOM 0 HD2 LYS A 21 8.076 1.594 -1.677 1.00 0.55 H new ATOM 0 HD3 LYS A 21 8.951 0.776 -0.398 1.00 0.55 H new ATOM 0 HE2 LYS A 21 10.149 -0.495 -2.404 1.00 14.45 H new ATOM 0 HE3 LYS A 21 9.575 0.856 -3.362 1.00 14.45 H new ATOM 0 HZ1 LYS A 21 11.777 1.278 -2.482 1.00 73.13 H new ATOM 0 HZ2 LYS A 21 10.664 2.377 -1.821 1.00 73.13 H new ATOM 0 HZ3 LYS A 21 11.220 1.069 -0.892 1.00 73.13 H new ATOM 320 N CYS A 22 4.394 1.091 1.138 1.00 20.14 N ATOM 321 CA CYS A 22 3.925 2.239 1.896 1.00 24.14 C ATOM 322 C CYS A 22 4.392 2.081 3.344 1.00 22.14 C ATOM 323 O CYS A 22 4.551 3.069 4.060 1.00 1.11 O ATOM 324 CB CYS A 22 2.406 2.398 1.800 1.00 70.42 C ATOM 325 SG CYS A 22 1.609 1.713 3.298 1.00 1.15 S ATOM 0 H CYS A 22 3.669 0.602 0.613 1.00 20.14 H new ATOM 0 HA CYS A 22 4.347 3.152 1.477 1.00 24.14 H new ATOM 0 HB2 CYS A 22 2.149 3.452 1.691 1.00 70.42 H new ATOM 0 HB3 CYS A 22 2.034 1.885 0.913 1.00 70.42 H new ATOM 0 HG CYS A 22 1.479 0.426 3.170 1.00 1.15 H new